Mrv1572004221605332D 130135 0 0 1 0 999 V2000 3.5312 -14.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4449 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7966 -7.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5370 -1.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 -7.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 -8.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7919 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3915 -2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3915 -3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -10.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9033 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 -11.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6483 2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -6.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7347 -6.9647 0.0000 C 0 0 0 0 0 0 0 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0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8039 -4.8809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8902 -14.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 -8.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 -0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7768 -4.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8190 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9277 -6.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 -3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -7.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -10.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -5.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -8.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9053 -12.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 3.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -15.7926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0515 -8.7055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1780 -3.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 -13.6102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -11.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 0.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -10.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5219 -3.9977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 -6.1801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3710 -1.9869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6306 -8.1909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -2.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5068 -6.2786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -8.4609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -4.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -6.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -3.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3989 -9.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -12.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -14.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6925 -9.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3091 -1.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5838 -4.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 -2.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4751 -0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -6.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -3.3116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -7.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 -11.7709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 -1.6439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8658 -5.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -9.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -8.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -11.2564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -10.4717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -14.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -0.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -5.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 -9.4171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1582 0.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 -5.2239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 -4.1693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 -3.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -1.8154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -8.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -7.2347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 -10.0302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -8.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 -0.8593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -4.0963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 14 13 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 7 1 0 0 0 0 20 8 2 0 0 0 0 21 9 1 0 0 0 0 22 10 2 0 0 0 0 23 11 1 0 0 0 0 24 12 2 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 41 1 1 0 0 0 0 42 2 1 0 0 0 0 43 3 1 0 0 0 0 44 19 2 0 0 0 0 44 20 1 0 0 0 0 44 31 1 0 0 0 0 45 21 2 0 0 0 0 45 22 1 0 0 0 0 45 32 1 0 0 0 0 46 23 2 0 0 0 0 46 24 1 0 0 0 0 46 33 1 0 0 0 0 47 34 1 0 0 0 0 47 36 2 0 0 0 0 48 25 2 0 0 0 0 48 47 1 0 0 0 0 49 26 2 0 0 0 0 49 48 1 0 0 0 0 50 27 1 1 0 0 0 51 28 1 6 0 0 0 52 31 1 1 0 0 0 53 32 1 6 0 0 0 54 33 1 1 0 0 0 55 34 1 1 0 0 0 56 35 1 6 0 0 0 57 38 1 1 0 0 0 58 39 1 0 0 0 0 59 40 1 0 0 0 0 60 35 1 0 0 0 0 61 37 1 0 0 0 0 62 42 1 1 0 0 0 63 43 1 6 0 0 0 64 41 1 0 0 0 0 65 50 1 0 0 0 0 66 51 1 0 0 0 0 67 52 1 0 0 0 0 68 53 1 0 0 0 0 69 55 1 0 0 0 0 70 56 1 0 0 0 0 71 54 1 0 0 0 0 72 57 1 0 0 0 0 73 58 1 0 0 0 0 74 62 1 0 0 0 0 75 63 1 0 0 0 0 59 76 1 1 0 0 0 77 29 1 0 0 0 0 78 30 1 0 0 0 0 41 79 1 6 0 0 0 80 60 2 0 0 0 0 81 36 1 0 0 0 0 81 49 1 0 0 0 0 82 37 1 4 0 0 0 82 64 2 0 0 0 0 58 83 1 6 0 0 0 83 61 2 0 0 0 0 84 51 1 0 0 0 0 84 69 2 0 0 0 0 85 50 1 0 0 0 0 85 73 2 0 0 0 0 86 53 1 0 0 0 0 86 67 2 0 0 0 0 87 52 1 0 0 0 0 87 70 2 0 0 0 0 88 55 1 0 0 0 0 88 68 2 0 0 0 0 89 56 1 0 0 0 0 89 65 2 0 0 0 0 90 54 1 0 0 0 0 90 74 2 0 0 0 0 91 57 1 0 0 0 0 91 75 2 0 0 0 0 92 59 1 0 0 0 0 92 72 2 0 0 0 0 93 62 1 0 0 0 0 93 66 2 0 0 0 0 94 63 1 0 0 0 0 94 71 2 0 0 0 0 95 38 1 0 0 0 0 96 42 1 0 0 0 0 97 43 1 0 0 0 0 98 60 1 0 0 0 0 61 99 1 4 0 0 0 100 64 1 0 0 0 0 65101 1 4 0 0 0 66102 1 4 0 0 0 67103 1 4 0 0 0 68104 1 4 0 0 0 69105 1 4 0 0 0 70106 1 4 0 0 0 71107 1 4 0 0 0 72108 1 4 0 0 0 73109 1 4 0 0 0 74110 1 4 0 0 0 75111 1 4 0 0 0 112 76 2 0 0 0 0 113 76 1 0 0 0 0 114 39 1 0 0 0 0 115 40 1 0 0 0 0 115114 1 0 0 0 0 41116 1 6 0 0 0 117 42 1 0 0 0 0 118 43 1 0 0 0 0 50119 1 1 0 0 0 51120 1 1 0 0 0 52121 1 1 0 0 0 53122 1 1 0 0 0 54123 1 1 0 0 0 55124 1 1 0 0 0 56125 1 1 0 0 0 57126 1 1 0 0 0 58127 1 6 0 0 0 59128 1 6 0 0 0 62129 1 1 0 0 0 63130 1 1 0 0 0 M END > CHEM019256 > chemdb > [H][C@@](C)(N)C(O)=NCC(O)=N[C@@]1([H])CSSC[C@]([H])(N=C(O)[C@]([H])(CO)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CCCCN)N=C(O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CCCCN)N=C1O)C([H])(C)O)C([H])(C)O)C(O)=O > InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42?,43?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 > NHXLMOGPVYXJNR-UYURUMNQSA-N > C76H104N18O19S2 > 1637.9 > 1636.716655549 > 36 > 219 > 166.81997214371316 > 0 > 23 > 0 > 0 > (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-[(C-hydroxycarbonimidoyl)methyl]-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid > 1.21 > 5.840705437000004 > -4.40 > 1 > 6 > -1 > 2.782365159072815 > 2.3351199226107364 > 659.5900000000005 > 437.9786999999997 > 26 > 0 > 6.46e-02 g/l > (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-37-[(2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-(C-hydroxycarbonimidoylmethyl)-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid > 0 > Somatostatin > 38916-34-6 $$$$